(E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C22H30FN7O2 — CID 137307578

IUPAC(E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESCOC1=C(N2CCC(CN)(N/C=C(C(N)=O)\C(N)=N\c3ccc(F)cc3)CC2)N=CCC1
InChIInChI=1S/C22H30FN7O2/c1-32-18-3-2-10-27-21(18)30-11-8-22(14-24,9-12-30)28-13-17(20(26)31)19(25)29-16-6-4-15(23)5-7-16/h4-7,10,13,28H,2-3,8-9,11-12,14,24H2,1H3,(H2,25,29)(H2,26,31)/b17-13+
InChIKeyRDYJSKDLGFPEOP-GHRIWEEISA-N
MW443.53 g/mol
LogP1.25
Rot. Bonds8

About (E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307578) has the molecular formula C22H30FN7O2 and a molecular weight of 443.53 g/mol. Its IUPAC name is (E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307578
Molecular FormulaC22H30FN7O2
Molecular Weight443.53 g/mol
Exact Mass443.24
IUPAC Name(E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESCOC1=C(N2CCC(CN)(N/C=C(C(N)=O)\C(N)=N\c3ccc(F)cc3)CC2)N=CCC1
InChIInChI=1S/C22H30FN7O2/c1-32-18-3-2-10-27-21(18)30-11-8-22(14-24,9-12-30)28-13-17(20(26)31)19(25)29-16-6-4-15(23)5-7-16/h4-7,10,13,28H,2-3,8-9,11-12,14,24H2,1H3,(H2,25,29)(H2,26,31)/b17-13+
InChIKeyRDYJSKDLGFPEOP-GHRIWEEISA-N
XLogP1.25
TPSA144.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 134407822
cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
CID 137208693
2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208696
(1-methylpiperidin-4-yl)methyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208703
1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate
CID 137208735
(E)-3-[[(4R)-4-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-3-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208736
(E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307571
(E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307593
(E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307709
(E)-3-[[4-(cyanomethyl)-1-(3-methyliminoprop-1-en-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 145550094
cyclopropylmethyl 4-[(1R)-2-amino-1-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]ethyl]piperidine-1-carboxylate
CID 145550260
cyclohexyl 4-[(1R)-2-amino-1-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]ethyl]piperidine-1-carboxylate
CID 145550263

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307578) is (E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is COC1=C(N2CCC(CN)(N/C=C(C(N)=O)\C(N)=N\c3ccc(F)cc3)CC2)N=CCC1.
What is the InChIKey of (E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is RDYJSKDLGFPEOP-GHRIWEEISA-N. The full InChI is InChI=1S/C22H30FN7O2/c1-32-18-3-2-10-27-21(18)30-11-8-22(14-24,9-12-30)28-13-17(20(26)31)19(25)29-16-6-4-15(23)5-7-16/h4-7,10,13,28H,2-3,8-9,11-12,14,24H2,1H3,(H2,25,29)(H2,26,31)/b17-13+.
What are the key properties of (E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 443.53 g/mol, XLogP of 1.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).